PubChemLite - 4-adamantan-4-yl-3-(2,4-dimethyl(1,3-thiazol-5-yl))-5-{[4-(trifluoromethyl)phenyl]methylthio}-1,2,4-triazoline (C25H29F3N4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C)C2=NNC(N2C3C4CC5CC(C4)CC3C5)SCC6=CC=C(C=C6)C(F)(F)F

InChI

InChI=1S/C25H29F3N4S2/c1-13-22(34-14(2)29-13)23-30-31-24(33-12-15-3-5-20(6-4-15)25(26,27)28)32(23)21-18-8-16-7-17(10-18)11-19(21)9-16/h3-6,16-19,21,24,31H,7-12H2,1-2H3

InChIKey

JHADFYWHLIGFEU-UHFFFAOYSA-N

Compound name

5-[4-(2-adamantyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,5-dihydro-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	507.18588	208.0
[M+Na]+	529.16782	212.5
[M-H]-	505.17132	202.5
[M+NH4]+	524.21242	219.4
[M+K]+	545.14176	206.1
[M+H-H2O]+	489.17586	200.3
[M+HCOO]-	551.17680	197.4
[M+CH3COO]-	565.19245	211.0
[M+Na-2H]-	527.15327	206.2
[M]+	506.17805	210.0
[M]-	506.17915	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.18588

208.0

[M+Na]+

529.16782

212.5

[M-H]-

505.17132

202.5

[M+NH4]+

524.21242

219.4

[M+K]+

545.14176

206.1

[M+H-H2O]+

489.17586

200.3

[M+HCOO]-

551.17680

197.4

[M+CH3COO]-

565.19245

211.0

[M+Na-2H]-

527.15327

206.2

[M]+

506.17805

210.0

[M]-

506.17915

210.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-adamantan-4-yl-3-(2,4-dimethyl(1,3-thiazol-5-yl))-5-{[4-(trifluoromethyl)phenyl]methylthio}-1,2,4-triazoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe